MMsINC Database Search


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MMsINC code: MMs02838500

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O(C(=O)C1(CC1)Cc1ccc(cc1)C)CC

InChI:

InChI=1/C14H18O2/c1-3-16-13(15)14(8-9-14)10-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5851 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -2.81263	SlogP: 2.88079	Reactive groups: 0

Topological Properties
Globularity: 0.150872	Sterimol/B1: 2.44167	Sterimol/B2: 3.04117	Sterimol/B3: 4.115
Sterimol/B4: 6.14317	Sterimol/L: 11.8796

Surface and Volume Properties
Accessible surface: 429.145	Positive charged surface: 289.014	Negative charged surface: 140.131	Volume: 231.75
Hydrophobic surface: 352.931	Hydrophilic surface: 76.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.